2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide

C23H26ClN3O6S — CID 40580869

About 2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide

2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide (PubChem CID 40580869) has the molecular formula C23H26ClN3O6S and a molecular weight of 508.00 g/mol. Its IUPAC name is 2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide.

Molecular Properties

• Compound Name: 2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide
• PubChem CID: 40580869
• Molecular Formula: C23H26ClN3O6S
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.12
• IUPAC Name: 2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide
• SMILES: CC(C)(C)NC(=O)CN(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H26ClN3O6S/c1-23(2,3)26-20(28)11-27(17-7-4-15(24)5-8-17)22(30)13-34(31)12-21(29)25-16-6-9-18-19(10-16)33-14-32-18/h4-10H,11-14H2,1-3H3,(H,25,29)(H,26,28)/t34-/m0/s1
• InChIKey: RGOCGMVYQCVWFH-UMSFTDKQSA-N
• XLogP: 2.70
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide?

The IUPAC name of 2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide (CID 40580869) is 2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide.

What is the SMILES notation for 2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide?

The canonical SMILES for 2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide is CC(C)(C)NC(=O)CN(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1.

What is the InChIKey of 2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide?

The InChIKey is RGOCGMVYQCVWFH-UMSFTDKQSA-N. The full InChI is InChI=1S/C23H26ClN3O6S/c1-23(2,3)26-20(28)11-27(17-7-4-15(24)5-8-17)22(30)13-34(31)12-21(29)25-16-6-9-18-19(10-16)33-14-32-18/h4-10H,11-14H2,1-3H3,(H,25,29)(H,26,28)/t34-/m0/s1.

What are the key properties of 2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide?

2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide has a molecular weight of 508.00 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide is sourced from PubChem (CID 40580869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).